Materials Data on Tb2Ti2S2O5 by Materials Project

Abstract

Tb2Ti2S2O5 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tb3+ is bonded in a 9-coordinate geometry to five equivalent S2- and four equivalent O2- atoms. There are four shorter (2.83 Å) and one longer (2.96 Å) Tb–S bond lengths. All Tb–O bond lengths are 2.45 Å. Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.81 Å) and four longer (1.96 Å) Ti–O bond length. S2- is bonded in a 5-coordinate geometry to five equivalent Tb3+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tb3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ atoms.